methyl (2S)-2-[(1-methyl-1H-indol-4-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 225165
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c12ccn(c2cccc1C(=O)N[C@H](C(=O)OC)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C16H20N2O3S/c1-18-9-7-11-12(5-4-6-14(11)18)15(19)17-13(8-10-22-3)16(20)21-2/h4-7,9,13H,8,10H2,1-3H3,(H,17,19)/t13-/m0/s1
• InChIKey: TYWSTKOZEUAFEK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1-methyl-1H-indol-4-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[(1-methylindol-4-yl)formamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164281075
• PubChem CID: 56723724

CALCULATED PROPERTIES

• Acid pKa: 15.346906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.21407
• LogD (pH = 7.4): 2.2140703
• Log P: 2.2140703
• Molar Refractivity: 88.4526 cm^3
• Polarizability: 35.0001 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds